(3S,4R)-1-(3,4-difluorobenzoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 626607
• 分子式: C17H14F2N2O3
• 平均质量: 332.3014664
• 单一同位素质量: 332.09724876
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H14F2N2O3/c18-14-4-3-10(6-15(14)19)16(22)21-8-12(13(9-21)17(23)24)11-2-1-5-20-7-11/h1-7,12-13H,8-9H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: YNBZLWINDDPWOL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,4-difluorobenzoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3,4-difluorobenzoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3,4-difluorobenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -1.02
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.82

JChem

• 摩尔折射率: 81.3992 cm^3
• 极化性: 30.342384 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6433146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008946368
• LogD (pH = 7.4): -1.5489831
• Log P: 0.63143784